3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid

• ChemBase ID: 63040
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: n1c(cc(nc1C)CCC(=O)O)C1CCN(C(=O)C)CC1
• Canonical SMILES: OC(=O)CCc1nc(C)nc(c1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H21N3O3/c1-10-16-13(3-4-15(20)21)9-14(17-10)12-5-7-18(8-6-12)11(2)19/h9,12H,3-8H2,1-2H3,(H,20,21)
• InChIKey: ZKOWALILLGVQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(1-acetylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
• Synonyms: 3-[6-(1-Acetyl-piperidin-4-yl)-2-methyl-pyrimidin-4-yl]-propionic acid

Database IDs

• MDL Number: MFCD18381627
• PubChem SID: 162028779
• PubChem CID: 66509805

CALCULATED PROPERTIES

• Acid pKa: 4.0503597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9794753
• LogD (pH = 7.4): -2.6674552
• Log P: 0.49119443
• Molar Refractivity: 77.4205 cm^3
• Polarizability: 29.754 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false